[2-(2,5-dimethyl-1-phenethyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] pyridine-4-carboxylate

Systemtic Name: [2-(2,5-dimethyl-1-phenethyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] pyridine-4-carboxylate Openeye Name: [2-(2,5-dimethyl-1-phenethyl-pyrrol-3-yl)-2-oxo-ethyl] pyridine-4-carboxylate CAS Name: 4-pyridinecarboxylic acid [2-(2,5-dimethyl-1-phenethyl-3-pyrrolyl)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethyl-1-phenethylpyrrol-3-yl)-2-oxoethyl] pyridine-4-carboxylate Traditional Name: isonicotinic acid [2-(2,5-dimethyl-1-phenethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C22H22N2O3 MolecularWeight: 362.42168

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CCC2=CC=CC=C2)C)C(=O)COC(=O)C3=CC=NC=C3

Isomeric SMILES

CC1=CC(=C(N1CCC2=CC=CC=C2)C)C(=O)COC(=O)C3=CC=NC=C3

InChI

InChI=1S/C22H22N2O3/c1-16-14-20(17(2)24(16)13-10-18-6-4-3-5-7-18)21(25)15-27-22(26)19-8-11-23-12-9-19/h3-9,11-12,14H,10,13,15H2,1-2H3